Table 1.
Some discriminant features, putatively annotated, extracted by the different OPLS-DA models for MPSIIIA, MPSIIIB, MPSIIIC and MPSIIID
| HMDB | Putative annotation | Formula | M | m/z | Adduct | Δ m/z (ppm) | tR (min) | tD (ms) | CCS (A2) | %RSD |
|---|---|---|---|---|---|---|---|---|---|---|
| HMDB01238 | N-Acetylserotonin | C12H14N2O2 | 218.1055 | 241.0985 | M + Na | 13 | 5.44 | 2.65 | 146.0 | 16.76 |
| HMDB12267 | N-Succinyl-l,l-2,6-diaminopimelate | C11H18N2O7 | 290.1114 | 291.1223 | M + H | 10 | 7.48 | 3.24 | 162.5 | 9.90 |
| HMDB33752 | 3-2-Hydroxyphenyl-propanoic acid | C9H10O3 | 166.0629 | 199.0970 | M + CH3OH + H | 3 | 6.77 | 2.38 | 138.8 | 21.89 |
| HMDB10347 | Octanoylglucuronide | C14H24O8 | 320.1471 | 303.1445 | M − H2O + H | 0 | 7.05 | 3.40 | 166.8 | 16.52 |
M monoisotopic mass, ppm parts per million, tR retention time, tD drift time, CCS cross collision section, VIP variable importance in projection